REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qoz_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.217 58.200 0.027 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 N N 1.924 120.634 118.700 0.016 0.000 2.013 2 N HA -0.015 4.725 4.740 -0.000 0.000 0.195 2 N C 1.827 177.343 175.510 0.010 0.000 1.051 2 N CA 2.205 55.262 53.050 0.012 0.000 0.851 2 N CB -0.506 37.987 38.487 0.010 0.000 1.044 2 N HN 0.502 nan 8.380 nan 0.000 0.422 3 I N 1.067 121.644 120.570 0.011 0.000 2.208 3 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 3 I C 1.032 177.155 176.117 0.011 0.000 1.097 3 I CA 0.979 62.285 61.300 0.010 0.000 1.363 3 I CB -0.635 37.371 38.000 0.010 0.000 1.051 3 I HN 0.151 nan 8.210 nan 0.000 0.413 4 I N -0.031 120.549 120.570 0.017 0.000 2.787 4 I HA -0.072 4.098 4.170 -0.000 0.000 0.185 4 I C 1.968 178.095 176.117 0.016 0.000 1.377 4 I CA -0.283 61.031 61.300 0.022 0.000 0.609 4 I CB -0.217 37.806 38.000 0.039 0.000 1.848 4 I HN 0.139 nan 8.210 nan 0.000 1.026 5 K N 0.346 120.757 120.400 0.018 0.000 11.155 5 K HA -0.341 3.979 4.320 -0.000 0.000 0.529 5 K C 1.650 178.245 176.600 -0.008 0.000 0.388 5 K CA 2.439 58.731 56.287 0.008 0.000 1.934 5 K CB -1.573 30.935 32.500 0.014 0.000 0.783 5 K HN 0.780 nan 8.250 nan 0.000 1.245 6 Q N 1.006 120.803 119.800 -0.005 0.000 2.170 6 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 6 Q C 2.078 178.068 176.000 -0.016 0.000 0.976 6 Q CA 1.991 57.787 55.803 -0.011 0.000 0.858 6 Q CB -0.188 28.547 28.738 -0.006 0.000 0.907 6 Q HN 0.449 nan 8.270 nan 0.000 0.433 7 L N 0.866 122.083 121.223 -0.010 0.000 2.313 7 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 7 L C 1.906 178.763 176.870 -0.023 0.000 1.119 7 L CA 1.445 56.279 54.840 -0.010 0.000 0.809 7 L CB -0.172 41.889 42.059 0.002 0.000 0.933 7 L HN 0.151 nan 8.230 nan 0.000 0.449 8 E N -0.818 119.364 120.200 -0.030 0.000 2.024 8 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 8 E C 1.983 178.530 176.600 -0.089 0.000 0.974 8 E CA 0.987 57.348 56.400 -0.064 0.000 0.810 8 E CB -0.128 29.533 29.700 -0.065 0.000 0.775 8 E HN 0.668 nan 8.360 nan 0.000 0.453 9 Q N 0.926 120.682 119.800 -0.075 0.000 2.248 9 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 9 Q C 1.743 177.690 176.000 -0.088 0.000 0.984 9 Q CA 1.578 57.327 55.803 -0.090 0.000 0.875 9 Q CB -0.302 28.402 28.738 -0.058 0.000 0.910 9 Q HN 0.264 nan 8.270 nan 0.000 0.433 10 E N 0.629 120.791 120.200 -0.064 0.000 2.265 10 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 10 E C 1.734 178.297 176.600 -0.063 0.000 0.996 10 E CA 1.156 57.525 56.400 -0.052 0.000 0.832 10 E CB 0.192 29.872 29.700 -0.033 0.000 0.756 10 E HN 0.575 nan 8.360 nan 0.000 0.491 11 Q N -0.790 118.959 119.800 -0.084 0.000 2.423 11 Q HA 0.153 4.493 4.340 -0.000 0.000 0.231 11 Q C 0.446 176.350 176.000 -0.161 0.000 0.894 11 Q CA -0.252 55.496 55.803 -0.091 0.000 0.938 11 Q CB 0.415 29.112 28.738 -0.069 0.000 1.079 11 Q HN 0.248 nan 8.270 nan 0.000 0.552 12 M N 2.248 121.701 119.600 -0.245 0.000 2.233 12 M HA -0.076 4.404 4.480 -0.000 0.000 0.307 12 M C 0.185 176.257 176.300 -0.380 0.000 1.026 12 M CA 1.000 56.002 55.300 -0.496 0.000 1.109 12 M CB 0.208 32.540 32.600 -0.446 0.000 1.463 12 M HN -0.064 nan 8.290 nan 0.000 0.436 13 K N 1.507 121.616 120.400 -0.485 0.000 2.259 13 K HA 0.391 4.711 4.320 -0.000 0.000 0.249 13 K C -0.772 175.760 176.600 -0.113 0.000 0.942 13 K CA -0.840 55.333 56.287 -0.189 0.000 0.816 13 K CB 1.591 34.047 32.500 -0.073 0.000 1.155 13 K HN 0.510 nan 8.250 nan 0.000 0.428 14 Q N 0.674 120.436 119.800 -0.063 0.000 2.220 14 Q HA 0.058 4.398 4.340 -0.000 0.000 0.205 14 Q C -0.695 175.289 176.000 -0.026 0.000 0.865 14 Q CA 0.218 55.998 55.803 -0.037 0.000 0.960 14 Q CB 0.454 29.170 28.738 -0.037 0.000 1.097 14 Q HN 0.727 nan 8.270 nan 0.000 0.493 15 D N 0.213 120.599 120.400 -0.023 0.000 2.706 15 D HA 0.056 4.696 4.640 -0.000 0.000 0.236 15 D C -0.829 175.447 176.300 -0.041 0.000 1.231 15 D CA -0.165 53.816 54.000 -0.032 0.000 0.828 15 D CB 0.407 41.186 40.800 -0.034 0.000 1.015 15 D HN 0.004 nan 8.370 nan 0.000 0.484 16 V N -0.178 119.713 119.914 -0.038 0.000 2.350 16 V HA 0.634 4.754 4.120 -0.000 0.000 0.285 16 V C -1.742 174.270 176.094 -0.136 0.000 1.014 16 V CA -1.411 60.839 62.300 -0.084 0.000 0.831 16 V CB 0.828 32.638 31.823 -0.021 0.000 1.000 16 V HN 0.005 nan 8.190 nan 0.000 0.433 17 P HA 0.331 nan 4.420 nan 0.000 0.307 17 P C 0.424 177.579 177.300 -0.242 0.000 1.306 17 P CA -0.190 62.802 63.100 -0.179 0.000 0.742 17 P CB 0.899 32.509 31.700 -0.151 0.000 1.349 18 S N -1.656 113.960 115.700 -0.139 0.000 2.598 18 S HA 0.363 4.833 4.470 -0.000 0.000 0.256 18 S C -0.371 174.216 174.600 -0.021 0.000 1.350 18 S CA -0.186 57.974 58.200 -0.066 0.000 0.984 18 S CB -0.424 62.776 63.200 -0.000 0.000 0.930 18 S HN 0.402 nan 8.310 nan 0.000 0.577 19 F N -0.182 119.723 119.950 -0.075 0.000 3.090 19 F HA 0.640 5.167 4.527 -0.000 0.000 0.324 19 F C -0.465 175.287 175.800 -0.080 0.000 1.189 19 F CA -1.439 56.493 58.000 -0.112 0.000 0.907 19 F CB 1.766 40.661 39.000 -0.174 0.000 1.445 19 F HN 0.597 nan 8.300 nan 0.000 0.500 20 R N 0.829 121.330 120.500 0.001 0.000 3.466 20 R HA 0.146 4.486 4.340 -0.000 0.000 0.262 20 R C -2.624 173.576 176.300 -0.167 0.000 0.997 20 R CA -0.799 55.266 56.100 -0.057 0.000 0.978 20 R CB 1.059 31.349 30.300 -0.017 0.000 1.256 20 R HN 0.125 nan 8.270 nan 0.000 0.536 21 P HA 0.033 nan 4.420 nan 0.000 0.236 21 P C 0.393 177.630 177.300 -0.106 0.000 1.172 21 P CA 1.319 64.343 63.100 -0.127 0.000 0.759 21 P CB 0.354 32.008 31.700 -0.076 0.000 0.843 22 G N -1.254 107.492 108.800 -0.091 0.000 2.833 22 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 22 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 22 G C 0.152 175.010 174.900 -0.070 0.000 1.075 22 G CA -0.099 44.964 45.100 -0.062 0.000 0.799 22 G HN 0.139 nan 8.290 nan 0.000 0.541 23 D N 0.511 120.853 120.400 -0.096 0.000 2.346 23 D HA 0.218 4.858 4.640 -0.000 0.000 0.236 23 D C 1.378 177.631 176.300 -0.078 0.000 1.259 23 D CA 0.495 54.450 54.000 -0.074 0.000 0.898 23 D CB 1.006 41.763 40.800 -0.071 0.000 1.178 23 D HN -0.017 nan 8.370 nan 0.000 0.457 24 T N -0.808 113.729 114.554 -0.029 0.000 2.980 24 T HA 0.177 4.527 4.350 -0.000 0.000 0.239 24 T C 0.501 175.215 174.700 0.024 0.000 1.011 24 T CA 0.728 62.824 62.100 -0.007 0.000 1.171 24 T CB -0.145 68.728 68.868 0.008 0.000 0.873 24 T HN 0.622 nan 8.240 nan 0.000 0.431 25 V N 0.752 120.701 119.914 0.058 0.000 3.718 25 V HA -0.191 3.929 4.120 -0.000 0.000 0.530 25 V C -0.657 175.516 176.094 0.133 0.000 0.682 25 V CA 0.039 62.412 62.300 0.122 0.000 2.090 25 V CB -0.203 31.735 31.823 0.192 0.000 2.494 25 V HN 0.684 nan 8.190 nan 0.000 0.517 26 E N 2.818 123.099 120.200 0.135 0.000 2.914 26 E HA 0.573 4.923 4.350 -0.000 0.000 0.246 26 E C -0.421 176.254 176.600 0.124 0.000 1.146 26 E CA -0.566 55.914 56.400 0.133 0.000 0.803 26 E CB 1.505 31.252 29.700 0.078 0.000 1.409 26 E HN 1.020 nan 8.360 nan 0.000 0.392 27 V N 3.239 123.257 119.914 0.174 0.000 2.872 27 V HA 0.075 4.195 4.120 -0.000 0.000 0.307 27 V C 0.254 176.346 176.094 -0.003 0.000 1.072 27 V CA 0.399 62.699 62.300 0.000 0.000 1.148 27 V CB 0.765 32.420 31.823 -0.281 0.000 0.954 27 V HN 0.468 nan 8.190 nan 0.000 0.490 28 K N 3.841 124.164 120.400 -0.128 0.000 2.604 28 K HA 0.606 4.926 4.320 -0.000 0.000 0.247 28 K C -1.000 175.460 176.600 -0.234 0.000 0.956 28 K CA -0.552 55.675 56.287 -0.101 0.000 0.896 28 K CB 2.029 34.479 32.500 -0.084 0.000 1.131 28 K HN 0.572 nan 8.250 nan 0.000 0.440 29 V N -1.435 118.391 119.914 -0.146 0.000 2.769 29 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 29 V C -0.310 175.755 176.094 -0.049 0.000 1.058 29 V CA -1.080 61.105 62.300 -0.193 0.000 0.952 29 V CB 1.307 33.106 31.823 -0.040 0.000 1.019 29 V HN 0.590 nan 8.190 nan 0.000 0.445 30 W N 1.639 122.953 121.300 0.024 0.000 2.218 30 W HA 0.488 5.148 4.660 -0.000 0.000 0.326 30 W C 1.083 177.625 176.519 0.038 0.000 1.276 30 W CA -0.177 57.184 57.345 0.027 0.000 1.210 30 W CB 1.570 31.038 29.460 0.014 0.000 1.143 30 W HN 0.573 nan 8.180 nan 0.000 0.563 31 V N 3.592 123.670 119.914 0.273 0.000 3.379 31 V HA -0.064 4.056 4.120 -0.000 0.000 0.249 31 V C 1.479 177.645 176.094 0.119 0.000 1.184 31 V CA 1.285 63.685 62.300 0.167 0.000 1.106 31 V CB -0.012 31.890 31.823 0.132 0.000 0.826 31 V HN 0.568 nan 8.190 nan 0.000 0.465 32 V N -0.563 119.411 119.914 0.101 0.000 0.497 32 V HA -0.408 3.712 4.120 -0.000 0.000 0.072 32 V C 1.106 177.218 176.094 0.031 0.000 2.746 32 V CA 2.412 64.734 62.300 0.036 0.000 3.772 32 V CB -1.335 30.503 31.823 0.025 0.000 1.136 32 V HN 0.921 nan 8.190 nan 0.000 1.139 33 E N -1.430 118.799 120.200 0.048 0.000 3.562 33 E HA -0.268 4.082 4.350 -0.000 0.000 0.277 33 E C 1.066 177.680 176.600 0.024 0.000 1.503 33 E CA 2.482 58.905 56.400 0.038 0.000 2.178 33 E CB -1.555 28.167 29.700 0.037 0.000 2.019 33 E HN 0.872 nan 8.360 nan 0.000 0.466 34 G N -1.859 106.952 108.800 0.018 0.000 2.518 34 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.213 34 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.213 34 G C 1.270 176.172 174.900 0.004 0.000 1.226 34 G CA 1.103 46.210 45.100 0.011 0.000 0.822 34 G HN 0.342 nan 8.290 nan 0.000 0.546 35 S N -0.051 115.651 115.700 0.003 0.000 2.499 35 S HA 0.246 4.716 4.470 -0.000 0.000 0.225 35 S C 1.329 175.925 174.600 -0.007 0.000 1.050 35 S CA -0.166 58.032 58.200 -0.004 0.000 0.928 35 S CB 0.355 63.553 63.200 -0.002 0.000 0.803 35 S HN 0.235 nan 8.310 nan 0.000 0.506 36 K N 1.699 122.100 120.400 0.001 0.000 2.476 36 K HA 0.077 4.397 4.320 -0.000 0.000 0.263 36 K C 0.487 177.082 176.600 -0.009 0.000 1.086 36 K CA 0.560 56.848 56.287 0.002 0.000 0.880 36 K CB 0.063 32.574 32.500 0.018 0.000 1.128 36 K HN 0.270 nan 8.250 nan 0.000 0.497 37 K N -0.861 119.538 120.400 -0.002 0.000 2.598 37 K HA 0.049 4.369 4.320 -0.000 0.000 0.169 37 K C -0.142 176.482 176.600 0.039 0.000 1.370 37 K CA -0.302 55.968 56.287 -0.028 0.000 1.121 37 K CB -0.197 32.238 32.500 -0.110 0.000 1.178 37 K HN 0.437 nan 8.250 nan 0.000 0.536 38 R N 0.991 121.539 120.500 0.079 0.000 2.973 38 R HA 0.121 4.461 4.340 -0.000 0.000 0.277 38 R C -0.683 175.753 176.300 0.227 0.000 1.000 38 R CA -0.178 56.000 56.100 0.130 0.000 1.175 38 R CB 0.040 30.396 30.300 0.093 0.000 1.113 38 R HN -0.021 nan 8.270 nan 0.000 0.495 39 L N 0.467 121.818 121.223 0.213 0.000 2.322 39 L HA 0.294 4.634 4.340 -0.000 0.000 0.281 39 L C 0.008 176.951 176.870 0.123 0.000 1.014 39 L CA -0.181 54.778 54.840 0.198 0.000 0.815 39 L CB 1.527 43.669 42.059 0.139 0.000 1.247 39 L HN 0.622 nan 8.230 nan 0.000 0.421 40 Q N 2.321 122.194 119.800 0.122 0.000 2.331 40 Q HA 0.696 5.036 4.340 -0.000 0.000 0.257 40 Q C -0.586 175.495 176.000 0.135 0.000 0.957 40 Q CA -0.655 55.224 55.803 0.126 0.000 0.923 40 Q CB 1.360 30.189 28.738 0.152 0.000 1.212 40 Q HN 0.793 nan 8.270 nan 0.000 0.443 41 A N 4.162 127.052 122.820 0.117 0.000 2.409 41 A HA 0.390 4.710 4.320 -0.000 0.000 0.262 41 A C -1.206 176.498 177.584 0.200 0.000 1.113 41 A CA -0.159 51.953 52.037 0.125 0.000 0.790 41 A CB 0.097 19.140 19.000 0.071 0.000 1.046 41 A HN 0.753 nan 8.150 nan 0.000 0.496 42 F N 2.420 122.429 119.950 0.099 0.000 2.676 42 F HA 0.313 4.840 4.527 0.000 0.000 0.371 42 F C -0.057 175.831 175.800 0.147 0.000 1.141 42 F CA -0.403 57.685 58.000 0.147 0.000 1.133 42 F CB 0.990 40.152 39.000 0.270 0.000 1.376 42 F HN 0.633 nan 8.300 nan 0.000 0.491 43 E N 3.711 123.936 120.200 0.042 0.000 2.174 43 E HA 0.603 4.953 4.350 -0.000 0.000 0.282 43 E C -0.437 176.159 176.600 -0.008 0.000 0.992 43 E CA -0.076 56.369 56.400 0.076 0.000 0.803 43 E CB 1.508 31.221 29.700 0.021 0.000 1.090 43 E HN 0.867 nan 8.360 nan 0.000 0.396 44 G N 2.256 111.130 108.800 0.124 0.000 3.000 44 G HA2 0.455 4.415 3.960 -0.000 0.000 0.170 44 G HA3 0.455 4.415 3.960 -0.000 0.000 0.170 44 G C -1.261 173.680 174.900 0.069 0.000 1.160 44 G CA -0.213 44.938 45.100 0.085 0.000 0.945 44 G HN 0.357 nan 8.290 nan 0.000 0.593 45 V N 1.167 121.118 119.914 0.062 0.000 2.623 45 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 45 V C 0.147 176.224 176.094 -0.027 0.000 1.054 45 V CA -0.783 61.515 62.300 -0.004 0.000 0.882 45 V CB 1.402 33.209 31.823 -0.026 0.000 1.002 45 V HN 0.933 nan 8.190 nan 0.000 0.424 46 V N 4.238 124.085 119.914 -0.112 0.000 2.637 46 V HA 0.457 4.577 4.120 -0.000 0.000 0.296 46 V C 0.717 176.738 176.094 -0.121 0.000 1.046 46 V CA 0.361 62.556 62.300 -0.174 0.000 1.066 46 V CB 0.340 31.908 31.823 -0.425 0.000 0.968 46 V HN 0.863 nan 8.190 nan 0.000 0.483 47 I N 1.652 122.182 120.570 -0.065 0.000 3.623 47 I HA 0.699 4.869 4.170 -0.000 0.000 0.253 47 I C 1.193 177.303 176.117 -0.011 0.000 1.144 47 I CA 0.293 61.580 61.300 -0.022 0.000 1.461 47 I CB -0.050 37.992 38.000 0.069 0.000 1.575 47 I HN 0.676 nan 8.210 nan 0.000 0.445 48 A N 1.694 124.558 122.820 0.073 0.000 2.240 48 A HA 0.803 5.123 4.320 -0.000 0.000 0.292 48 A C -0.564 177.035 177.584 0.026 0.000 1.121 48 A CA -0.387 51.700 52.037 0.084 0.000 0.851 48 A CB 1.181 20.308 19.000 0.211 0.000 1.167 48 A HN 0.462 nan 8.150 nan 0.000 0.503 49 I N -1.209 119.390 120.570 0.050 0.000 2.787 49 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 49 I C 0.895 177.083 176.117 0.119 0.000 1.365 49 I CA -0.935 60.404 61.300 0.066 0.000 1.029 49 I CB 1.761 39.763 38.000 0.004 0.000 1.313 49 I HN 1.030 nan 8.210 nan 0.000 0.431 50 R N 4.439 125.055 120.500 0.193 0.000 1.728 50 R HA 0.050 4.390 4.340 -0.000 0.000 0.114 50 R C -0.103 176.271 176.300 0.123 0.000 0.568 50 R CA 0.775 56.980 56.100 0.176 0.000 1.747 50 R CB -0.560 29.877 30.300 0.229 0.000 0.506 50 R HN 0.689 nan 8.270 nan 0.000 0.707 51 N N 0.809 119.580 118.700 0.119 0.000 2.699 51 N HA -0.108 4.632 4.740 -0.000 0.000 0.257 51 N C -1.051 174.515 175.510 0.093 0.000 1.077 51 N CA 0.753 53.861 53.050 0.096 0.000 0.702 51 N CB -0.334 38.201 38.487 0.079 0.000 0.886 51 N HN 0.464 nan 8.380 nan 0.000 0.549 52 R N -0.235 120.329 120.500 0.107 0.000 2.470 52 R HA 0.359 4.699 4.340 -0.000 0.000 0.354 52 R C 1.067 177.457 176.300 0.151 0.000 1.058 52 R CA 0.290 56.466 56.100 0.126 0.000 1.183 52 R CB -0.061 30.321 30.300 0.137 0.000 1.398 52 R HN 0.594 nan 8.270 nan 0.000 0.679 53 G N 0.952 109.822 108.800 0.118 0.000 2.601 53 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.252 53 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.252 53 G C 0.851 175.810 174.900 0.098 0.000 1.294 53 G CA 0.082 45.237 45.100 0.093 0.000 0.912 53 G HN 0.301 nan 8.290 nan 0.000 0.574 54 L N 1.134 122.333 121.223 -0.039 0.000 2.103 54 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 54 L C 1.690 178.558 176.870 -0.004 0.000 1.080 54 L CA 2.536 57.388 54.840 0.020 0.000 0.764 54 L CB -0.970 40.913 42.059 -0.293 0.000 0.890 54 L HN 0.638 nan 8.230 nan 0.000 0.435 55 H N 0.709 119.856 119.070 0.127 0.000 2.944 55 H HA 0.481 5.037 4.556 -0.000 0.000 0.278 55 H C -0.258 175.088 175.328 0.030 0.000 1.083 55 H CA 0.065 56.150 56.048 0.062 0.000 1.479 55 H CB 0.139 29.931 29.762 0.049 0.000 1.486 55 H HN 0.191 nan 8.280 nan 0.000 0.493 56 S N 1.606 117.335 115.700 0.049 0.000 2.562 56 S HA 0.586 5.056 4.470 -0.000 0.000 0.274 56 S C -0.466 174.135 174.600 0.003 0.000 1.160 56 S CA -0.721 57.488 58.200 0.015 0.000 0.933 56 S CB 2.143 65.288 63.200 -0.091 0.000 1.100 56 S HN 0.848 nan 8.310 nan 0.000 0.468 57 A N 1.821 124.705 122.820 0.107 0.000 2.346 57 A HA 0.956 5.276 4.320 -0.000 0.000 0.313 57 A C -0.313 177.530 177.584 0.432 0.000 1.140 57 A CA -0.702 51.411 52.037 0.128 0.000 0.826 57 A CB 0.754 19.805 19.000 0.085 0.000 1.332 57 A HN 0.783 nan 8.150 nan 0.000 0.457 58 F N -0.205 119.825 119.950 0.134 0.000 2.479 58 F HA 0.142 4.669 4.527 -0.000 0.000 0.280 58 F C 0.375 176.196 175.800 0.034 0.000 0.982 58 F CA 0.700 58.788 58.000 0.146 0.000 1.276 58 F CB 0.267 39.481 39.000 0.355 0.000 1.137 58 F HN 0.529 nan 8.300 nan 0.000 0.660 59 T N 1.837 116.499 114.554 0.179 0.000 1.377 59 T HA -0.081 4.269 4.350 -0.000 0.000 0.677 59 T C -0.838 173.886 174.700 0.039 0.000 0.963 59 T CA -0.457 61.661 62.100 0.030 0.000 3.590 59 T CB -1.378 67.529 68.868 0.065 0.000 2.055 59 T HN 0.041 nan 8.240 nan 0.000 0.401 60 V N 4.293 124.205 119.914 -0.003 0.000 2.638 60 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 60 V C 0.364 176.545 176.094 0.145 0.000 1.052 60 V CA -1.144 61.214 62.300 0.096 0.000 0.885 60 V CB 2.236 34.205 31.823 0.243 0.000 0.999 60 V HN 0.660 nan 8.190 nan 0.000 0.424 61 R N 2.538 123.103 120.500 0.107 0.000 2.459 61 R HA 0.471 4.811 4.340 -0.000 0.000 0.281 61 R C 0.450 176.811 176.300 0.101 0.000 1.050 61 R CA -0.242 55.910 56.100 0.086 0.000 1.055 61 R CB 1.475 31.785 30.300 0.017 0.000 1.045 61 R HN 0.840 nan 8.270 nan 0.000 0.495 62 K N 1.135 121.566 120.400 0.052 0.000 2.703 62 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 62 K C -0.179 176.378 176.600 -0.073 0.000 1.457 62 K CA -0.006 56.242 56.287 -0.065 0.000 1.115 62 K CB 0.589 32.923 32.500 -0.276 0.000 1.661 62 K HN 0.537 nan 8.250 nan 0.000 0.552 63 I N 2.262 122.806 120.570 -0.043 0.000 6.793 63 I HA -0.306 3.864 4.170 -0.000 0.000 0.126 63 I C 0.154 176.237 176.117 -0.057 0.000 1.828 63 I CA -0.192 61.085 61.300 -0.039 0.000 2.046 63 I CB -1.718 36.262 38.000 -0.034 0.000 3.541 63 I HN 0.201 nan 8.210 nan 0.000 0.172 64 S N 1.859 117.520 115.700 -0.066 0.000 2.227 64 S HA -0.046 4.424 4.470 -0.000 0.000 0.173 64 S C 0.926 175.499 174.600 -0.044 0.000 1.372 64 S CA 1.125 59.281 58.200 -0.073 0.000 2.325 64 S CB -0.072 63.085 63.200 -0.072 0.000 0.475 64 S HN 0.713 nan 8.310 nan 0.000 0.351 65 N N 1.735 120.417 118.700 -0.031 0.000 3.059 65 N HA 0.352 5.092 4.740 -0.000 0.000 0.321 65 N C 0.607 176.107 175.510 -0.016 0.000 1.224 65 N CA 0.597 53.635 53.050 -0.021 0.000 1.197 65 N CB -0.647 37.833 38.487 -0.013 0.000 1.453 65 N HN 0.718 nan 8.380 nan 0.000 0.544 66 G N -0.032 108.756 108.800 -0.019 0.000 2.179 66 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 66 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 66 G C -0.111 174.781 174.900 -0.013 0.000 1.010 66 G CA 0.280 45.370 45.100 -0.015 0.000 0.736 66 G HN 0.576 nan 8.290 nan 0.000 0.513 67 E N -0.421 119.770 120.200 -0.015 0.000 2.313 67 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 67 E C 0.697 177.291 176.600 -0.010 0.000 0.898 67 E CA -0.312 56.081 56.400 -0.011 0.000 0.803 67 E CB 0.615 30.311 29.700 -0.006 0.000 1.286 67 E HN 0.623 nan 8.360 nan 0.000 0.401 68 G N 1.933 110.727 108.800 -0.010 0.000 2.484 68 G HA2 0.371 4.331 3.960 -0.000 0.000 0.235 68 G HA3 0.371 4.331 3.960 -0.000 0.000 0.235 68 G C 0.009 174.915 174.900 0.010 0.000 1.282 68 G CA 0.372 45.468 45.100 -0.005 0.000 0.857 68 G HN 0.555 nan 8.290 nan 0.000 0.571 69 V N -0.824 119.111 119.914 0.036 0.000 3.114 69 V HA 0.898 5.018 4.120 -0.000 0.000 0.308 69 V C -0.873 175.286 176.094 0.107 0.000 1.168 69 V CA -1.234 61.110 62.300 0.073 0.000 1.015 69 V CB 2.165 34.063 31.823 0.125 0.000 1.050 69 V HN 0.780 nan 8.190 nan 0.000 0.433 70 E N 0.862 121.093 120.200 0.052 0.000 2.290 70 E HA 0.588 4.938 4.350 -0.000 0.000 0.274 70 E C -1.219 175.274 176.600 -0.179 0.000 0.889 70 E CA -0.685 55.702 56.400 -0.022 0.000 0.760 70 E CB 2.705 32.373 29.700 -0.052 0.000 1.206 70 E HN 0.738 nan 8.360 nan 0.000 0.419 71 R N 3.046 123.294 120.500 -0.419 0.000 2.494 71 R HA 0.193 4.533 4.340 -0.000 0.000 0.284 71 R C -0.694 175.101 176.300 -0.843 0.000 1.525 71 R CA -0.403 55.244 56.100 -0.755 0.000 1.460 71 R CB 0.513 29.999 30.300 -1.356 0.000 1.134 71 R HN 0.378 nan 8.270 nan 0.000 0.592 72 V N 2.349 122.005 119.914 -0.430 0.000 2.399 72 V HA 0.129 4.249 4.120 -0.000 0.000 0.245 72 V C 0.495 176.428 176.094 -0.268 0.000 1.089 72 V CA -0.128 62.019 62.300 -0.255 0.000 1.196 72 V CB -1.432 30.320 31.823 -0.117 0.000 1.221 72 V HN 0.287 nan 8.190 nan 0.000 0.482 73 F N 2.747 122.606 119.950 -0.152 0.000 2.521 73 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 73 F C 1.564 177.177 175.800 -0.311 0.000 1.289 73 F CA 0.219 58.039 58.000 -0.300 0.000 1.315 73 F CB 0.228 38.903 39.000 -0.542 0.000 1.257 73 F HN 0.383 nan 8.300 nan 0.000 0.541 74 Q N -0.476 119.249 119.800 -0.125 0.000 2.084 74 Q HA 0.087 4.427 4.340 -0.000 0.000 0.230 74 Q C 1.311 177.130 176.000 -0.303 0.000 0.806 74 Q CA 0.520 56.228 55.803 -0.158 0.000 1.083 74 Q CB 0.465 29.170 28.738 -0.054 0.000 1.208 74 Q HN 0.982 nan 8.270 nan 0.000 0.462 75 T N 0.737 114.912 114.554 -0.632 0.000 11.629 75 T HA -0.353 3.997 4.350 -0.000 0.000 0.417 75 T C 1.317 175.844 174.700 -0.289 0.000 1.442 75 T CA 2.678 64.382 62.100 -0.661 0.000 2.397 75 T CB -0.614 67.948 68.868 -0.510 0.000 2.877 75 T HN 0.557 nan 8.240 nan 0.000 0.943 76 H N 1.206 120.195 119.070 -0.135 0.000 2.546 76 H HA 0.388 4.944 4.556 -0.000 0.000 0.277 76 H C 1.635 176.912 175.328 -0.085 0.000 1.004 76 H CA 0.904 56.896 56.048 -0.094 0.000 1.231 76 H CB -0.767 28.953 29.762 -0.070 0.000 1.382 76 H HN 0.464 nan 8.280 nan 0.000 0.580 77 S N 1.514 117.214 115.700 0.000 0.000 2.549 77 S HA 0.005 4.475 4.470 -0.000 0.000 0.286 77 S C -1.263 173.328 174.600 -0.016 0.000 1.314 77 S CA -1.275 56.926 58.200 0.001 0.000 1.062 77 S CB 1.008 64.199 63.200 -0.016 0.000 0.865 77 S HN 0.014 nan 8.310 nan 0.000 0.498 78 P HA -0.198 nan 4.420 nan 0.000 0.217 78 P C 1.676 178.976 177.300 0.000 0.000 1.162 78 P CA 1.836 64.999 63.100 0.105 0.000 0.901 78 P CB -0.335 31.502 31.700 0.228 0.000 0.793 79 V N -2.378 117.577 119.914 0.070 0.000 2.527 79 V HA -0.246 3.874 4.120 -0.000 0.000 0.255 79 V C 2.104 177.994 176.094 -0.340 0.000 1.081 79 V CA 2.128 64.422 62.300 -0.010 0.000 1.092 79 V CB -1.889 29.984 31.823 0.083 0.000 0.673 79 V HN 0.027 nan 8.190 nan 0.000 0.470 80 V N 0.854 120.575 119.914 -0.322 0.000 2.324 80 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 80 V C 1.889 177.678 176.094 -0.508 0.000 1.060 80 V CA 2.899 64.944 62.300 -0.426 0.000 1.042 80 V CB -0.716 30.893 31.823 -0.356 0.000 0.650 80 V HN 1.062 nan 8.190 nan 0.000 0.450 81 D N -0.082 119.950 120.400 -0.613 0.000 4.207 81 D HA -0.243 4.397 4.640 -0.000 0.000 0.160 81 D C 0.588 176.672 176.300 -0.360 0.000 0.724 81 D CA 2.235 55.828 54.000 -0.679 0.000 1.104 81 D CB -1.268 38.881 40.800 -1.085 0.000 0.509 81 D HN 0.791 nan 8.370 nan 0.000 0.475 82 S N 0.188 115.699 115.700 -0.315 0.000 2.722 82 S HA 0.685 5.155 4.470 -0.000 0.000 0.292 82 S C -0.084 174.418 174.600 -0.163 0.000 1.135 82 S CA -0.467 57.623 58.200 -0.183 0.000 1.003 82 S CB 2.377 65.501 63.200 -0.126 0.000 1.067 82 S HN 0.881 nan 8.310 nan 0.000 0.546 83 I N 0.884 121.396 120.570 -0.097 0.000 2.750 83 I HA 0.341 4.511 4.170 -0.000 0.000 0.284 83 I C -0.696 175.407 176.117 -0.023 0.000 1.498 83 I CA 0.040 61.311 61.300 -0.048 0.000 1.078 83 I CB 1.430 39.420 38.000 -0.016 0.000 1.423 83 I HN 0.862 nan 8.210 nan 0.000 0.423 84 S N 4.226 119.936 115.700 0.018 0.000 2.647 84 S HA 0.639 5.109 4.470 -0.000 0.000 0.284 84 S C 0.267 174.911 174.600 0.073 0.000 1.134 84 S CA 0.395 58.610 58.200 0.025 0.000 1.027 84 S CB 1.864 65.080 63.200 0.026 0.000 1.180 84 S HN 0.694 nan 8.310 nan 0.000 0.521 85 V N -0.062 119.892 119.914 0.068 0.000 3.431 85 V HA 0.330 4.450 4.120 -0.000 0.000 0.255 85 V C 0.976 177.110 176.094 0.066 0.000 1.403 85 V CA 1.244 63.604 62.300 0.099 0.000 1.101 85 V CB -0.604 31.268 31.823 0.082 0.000 0.891 85 V HN 0.978 nan 8.190 nan 0.000 0.446 86 K N 1.076 121.503 120.400 0.045 0.000 10.881 86 K HA -0.296 4.024 4.320 -0.000 0.000 0.508 86 K C 0.801 177.415 176.600 0.024 0.000 0.426 86 K CA 2.606 58.912 56.287 0.031 0.000 1.827 86 K CB -0.914 31.606 32.500 0.033 0.000 0.800 86 K HN 0.615 nan 8.250 nan 0.000 1.232 87 R N 1.050 121.563 120.500 0.022 0.000 2.514 87 R HA 0.337 4.677 4.340 -0.000 0.000 0.296 87 R C -1.185 175.121 176.300 0.009 0.000 1.012 87 R CA -0.720 55.388 56.100 0.013 0.000 0.897 87 R CB 1.058 31.363 30.300 0.007 0.000 1.184 87 R HN 0.413 nan 8.270 nan 0.000 0.440 88 R N 2.140 122.647 120.500 0.010 0.000 2.474 88 R HA 0.734 5.074 4.340 -0.000 0.000 0.295 88 R C -0.537 175.763 176.300 0.000 0.000 0.980 88 R CA -0.786 55.318 56.100 0.005 0.000 0.934 88 R CB 1.914 32.224 30.300 0.016 0.000 1.101 88 R HN 0.588 nan 8.270 nan 0.000 0.469 89 G N 0.222 109.019 108.800 -0.006 0.000 2.694 89 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 89 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 89 G C -1.485 173.415 174.900 -0.000 0.000 1.386 89 G CA -0.986 44.112 45.100 -0.002 0.000 0.872 89 G HN 0.760 nan 8.290 nan 0.000 0.475 90 A N -0.527 122.296 122.820 0.005 0.000 2.328 90 A HA 0.656 4.976 4.320 -0.000 0.000 0.284 90 A C 0.431 178.026 177.584 0.018 0.000 1.160 90 A CA -0.291 51.751 52.037 0.008 0.000 0.818 90 A CB 1.254 20.259 19.000 0.007 0.000 1.087 90 A HN 1.015 nan 8.150 nan 0.000 0.504 91 V N 2.025 121.952 119.914 0.021 0.000 3.177 91 V HA 0.318 4.438 4.120 -0.000 0.000 0.219 91 V C 1.054 177.169 176.094 0.035 0.000 1.344 91 V CA 0.592 62.922 62.300 0.049 0.000 1.324 91 V CB -0.462 31.393 31.823 0.055 0.000 1.165 91 V HN 1.077 nan 8.190 nan 0.000 0.510 92 R N 0.767 121.274 120.500 0.012 0.000 3.157 92 R HA -0.169 4.171 4.340 -0.000 0.000 0.259 92 R C -0.689 175.602 176.300 -0.015 0.000 1.018 92 R CA 0.557 56.652 56.100 -0.008 0.000 0.678 92 R CB -0.914 29.373 30.300 -0.020 0.000 1.225 92 R HN 0.412 nan 8.270 nan 0.000 0.408 93 K N -1.184 119.215 120.400 -0.001 0.000 2.622 93 K HA 0.492 4.812 4.320 -0.000 0.000 0.273 93 K C -0.175 176.414 176.600 -0.018 0.000 0.957 93 K CA 0.186 56.471 56.287 -0.003 0.000 0.861 93 K CB 1.148 33.689 32.500 0.068 0.000 1.405 93 K HN 0.092 nan 8.250 nan 0.000 0.406 94 A N 1.762 124.553 122.820 -0.048 0.000 2.030 94 A HA 0.242 4.562 4.320 -0.000 0.000 0.215 94 A C -0.161 177.351 177.584 -0.121 0.000 1.164 94 A CA 1.088 53.084 52.037 -0.068 0.000 0.697 94 A CB 0.027 18.988 19.000 -0.064 0.000 0.827 94 A HN 0.314 nan 8.150 nan 0.000 0.457 95 K N -0.399 119.891 120.400 -0.182 0.000 2.545 95 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 95 K C -1.294 175.161 176.600 -0.242 0.000 0.948 95 K CA -0.195 55.862 56.287 -0.382 0.000 0.827 95 K CB 1.484 33.476 32.500 -0.846 0.000 1.128 95 K HN 0.037 nan 8.250 nan 0.000 0.429 96 L N 4.688 125.826 121.223 -0.142 0.000 2.796 96 L HA 0.268 4.608 4.340 -0.000 0.000 0.235 96 L C 0.487 177.298 176.870 -0.099 0.000 1.344 96 L CA 0.339 55.102 54.840 -0.128 0.000 1.245 96 L CB -0.767 41.158 42.059 -0.224 0.000 1.556 96 L HN 0.782 nan 8.230 nan 0.000 0.423 97 Y N -1.067 119.217 120.300 -0.028 0.000 2.314 97 Y HA -0.286 4.264 4.550 -0.000 0.000 0.293 97 Y C 2.131 178.003 175.900 -0.047 0.000 1.129 97 Y CA 0.550 58.631 58.100 -0.032 0.000 1.201 97 Y CB -0.147 38.334 38.460 0.035 0.000 0.999 97 Y HN 0.541 nan 8.280 nan 0.000 0.541 98 Y N -1.484 118.902 120.300 0.143 0.000 2.333 98 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 98 Y C 1.885 177.818 175.900 0.055 0.000 1.144 98 Y CA 0.487 58.633 58.100 0.075 0.000 1.228 98 Y CB -0.864 37.620 38.460 0.039 0.000 0.985 98 Y HN 0.053 nan 8.280 nan 0.000 0.542 99 L N 0.733 121.491 121.223 -0.775 0.000 2.622 99 L HA 0.023 4.363 4.340 -0.000 0.000 0.233 99 L C 1.859 178.607 176.870 -0.203 0.000 1.156 99 L CA 0.930 55.443 54.840 -0.545 0.000 0.866 99 L CB -0.724 40.956 42.059 -0.633 0.000 0.980 99 L HN 0.334 nan 8.230 nan 0.000 0.448 100 R N 0.891 121.324 120.500 -0.113 0.000 2.147 100 R HA -0.117 4.223 4.340 -0.000 0.000 0.209 100 R C 0.324 176.603 176.300 -0.035 0.000 1.129 100 R CA 0.917 56.986 56.100 -0.053 0.000 0.914 100 R CB -0.151 30.131 30.300 -0.029 0.000 0.771 100 R HN 0.019 nan 8.270 nan 0.000 0.474 101 E N 1.127 121.321 120.200 -0.011 0.000 1.800 101 E HA -0.016 4.334 4.350 -0.000 0.000 0.262 101 E C 0.330 176.935 176.600 0.008 0.000 1.219 101 E CA 0.401 56.801 56.400 -0.000 0.000 1.051 101 E CB 0.286 29.992 29.700 0.010 0.000 1.074 101 E HN 0.178 nan 8.360 nan 0.000 0.433 102 R N 0.454 120.952 120.500 -0.004 0.000 2.622 102 R HA 0.206 4.546 4.340 -0.000 0.000 0.180 102 R C 0.002 176.302 176.300 0.001 0.000 0.813 102 R CA 0.637 56.739 56.100 0.004 0.000 1.049 102 R CB -0.012 30.282 30.300 -0.011 0.000 1.438 102 R HN 0.459 nan 8.270 nan 0.000 0.636 103 T N -0.344 114.205 114.554 -0.009 0.000 0.541 103 T HA -0.150 4.200 4.350 -0.000 0.000 0.774 103 T C 0.570 175.265 174.700 -0.007 0.000 0.992 103 T CA 0.423 62.518 62.100 -0.009 0.000 4.077 103 T CB -0.898 67.967 68.868 -0.004 0.000 2.303 103 T HN 0.511 nan 8.240 nan 0.000 0.398 104 G N 0.438 109.234 108.800 -0.008 0.000 2.902 104 G HA2 0.249 4.209 3.960 -0.000 0.000 0.240 104 G HA3 0.249 4.209 3.960 -0.000 0.000 0.240 104 G C 0.863 175.762 174.900 -0.001 0.000 1.244 104 G CA 0.917 46.013 45.100 -0.006 0.000 0.862 104 G HN 1.055 nan 8.290 nan 0.000 0.603 105 K N -0.514 119.886 120.400 0.000 0.000 11.046 105 K HA -0.356 3.964 4.320 -0.000 0.000 0.528 105 K C 2.326 178.932 176.600 0.011 0.000 0.384 105 K CA 2.711 59.001 56.287 0.005 0.000 1.939 105 K CB -1.860 30.644 32.500 0.006 0.000 0.775 105 K HN 1.154 nan 8.250 nan 0.000 1.232 106 A N 0.807 123.635 122.820 0.015 0.000 2.186 106 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 106 A C 2.072 179.674 177.584 0.029 0.000 1.159 106 A CA 2.560 54.613 52.037 0.026 0.000 0.680 106 A CB -0.400 18.618 19.000 0.029 0.000 0.787 106 A HN 0.616 nan 8.150 nan 0.000 0.467 107 A N -0.691 122.136 122.820 0.011 0.000 2.195 107 A HA 0.219 4.539 4.320 -0.000 0.000 0.210 107 A C 1.148 178.731 177.584 -0.001 0.000 1.165 107 A CA -0.364 51.670 52.037 -0.005 0.000 0.806 107 A CB -0.093 18.894 19.000 -0.021 0.000 0.847 107 A HN 0.471 nan 8.150 nan 0.000 0.482 108 R N 0.623 121.128 120.500 0.008 0.000 2.504 108 R HA 0.167 4.507 4.340 -0.000 0.000 0.291 108 R C -0.693 175.617 176.300 0.017 0.000 0.974 108 R CA 0.627 56.732 56.100 0.008 0.000 1.077 108 R CB -0.126 30.180 30.300 0.010 0.000 0.926 108 R HN 0.543 nan 8.270 nan 0.000 0.407 109 I N 0.956 121.532 120.570 0.010 0.000 2.382 109 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 109 I C -0.524 175.600 176.117 0.012 0.000 1.007 109 I CA -1.442 59.868 61.300 0.016 0.000 1.142 109 I CB 1.626 39.629 38.000 0.004 0.000 1.289 109 I HN 0.130 nan 8.210 nan 0.000 0.453 110 K N 4.799 125.209 120.400 0.017 0.000 2.472 110 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 110 K C 0.260 176.865 176.600 0.008 0.000 1.028 110 K CA 0.161 56.455 56.287 0.011 0.000 1.045 110 K CB 0.242 32.750 32.500 0.012 0.000 0.902 110 K HN 0.646 nan 8.250 nan 0.000 0.478 111 E N 1.971 122.174 120.200 0.005 0.000 2.461 111 E HA -0.102 4.248 4.350 -0.000 0.000 0.263 111 E C 0.839 177.441 176.600 0.004 0.000 1.143 111 E CA 0.067 56.469 56.400 0.004 0.000 0.994 111 E CB 0.326 30.028 29.700 0.003 0.000 0.973 111 E HN 0.478 nan 8.360 nan 0.000 0.457 112 R N 0.794 121.296 120.500 0.004 0.000 2.065 112 R HA 0.066 4.406 4.340 -0.000 0.000 0.224 112 R C 0.192 176.495 176.300 0.004 0.000 1.161 112 R CA 1.026 57.128 56.100 0.004 0.000 0.923 112 R CB -0.527 29.776 30.300 0.005 0.000 0.822 112 R HN 0.658 nan 8.270 nan 0.000 0.437 113 L N 1.281 122.506 121.223 0.004 0.000 3.162 113 L HA -0.243 4.097 4.340 -0.000 0.000 0.673 113 L C -1.488 175.384 176.870 0.003 0.000 1.045 113 L CA 0.571 55.413 54.840 0.004 0.000 1.297 113 L CB -0.809 41.252 42.059 0.003 0.000 1.732 113 L HN 0.643 nan 8.230 nan 0.000 0.855 114 N N 0.000 118.702 118.700 0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.052 53.050 0.003 0.000 0.885 114 N CB 0.000 38.489 38.487 0.004 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667